(Smart) Copy Molecule to ModelPanel after fitting in plugin
Hi all!
Hope everything is ok! :) I would like to know if there is any smart way to copy/duplicate a Molecule directly to the Model Panel.
The plugin I am developing for an exahustive fitting generates N solutions on the same opened Molecule. In this situation, when the process has finished, the user can choose a solution and the Molecule rotates and translates to the associated position. That is, N different positions for each solutions. What I want is to let the user be able to "save" the solution it wants and show it in the Model Panel.
An example:
_I've got a chainH.pdb and a ccp4 map. After my exhaustive fitting process, 10 solutions are generated, so chainH can be moved into 10 different positions. Next step is that if user choses the solution number 7, chainH will move and rotate to that 7 solution and the user can save this into the Model Panel with solution7_chainH.pdb name_.
Is there a simple way to do this? I've checked the Copy/Combine source code (http://plato.cgl.ucsf.edu/trac/chimera/browser/trunk/libs/Combine [1]) but I want to know if there is a better way and not to "replicate" this code.
Thank you all in advance!
Pablo Solar Rodríguez pablo.solar@delogica.com Delógica - www.delogica.com [2]
España: C/Nuñez de Balboa 31, 2ª Planta - 2, 28001 Madrid, Tel.: (34) 91 431 31 09 Colombia: Edificio Torre Zimma - Carrera 15 88-70 Bogotá, PBX (571) 3000302 -------------------------
_ POR FAVOR, ANTES DE IMPRIMIR ESTE MENSAJE, ASEGÚRATE DE QUE ES NECESARIO. AYUDEMOS A CUIDAR EL MEDIO AMBIENTE. _ _Este mensaje puede contener información confidencial o privilegiada. Si le ha llegado por error, rogamos no haga uso del mismo, avise al remitente y bórrelo. Consulte aviso legal. _ _This message may contain confidential or privileged information. If it has been sent to you in error, please do not use it, notify the sender of the error and delete it. See legal notice._
Links: ------ [1] http://plato.cgl.ucsf.edu/trac/chimera/browser/trunk/libs/Combine [2] http://www.delogica.com
Hi Pablo,
Here is some example Python code for how to copy a molecule and change its atom coordinates. I've added this script to the Chimera Python scripts web page:
http://plato.cgl.ucsf.edu/trac/chimera/wiki/Scripts http://plato.cgl.ucsf.edu/trac/chimera/wiki/Scripts
Tom
On Apr 7, 2017, at 1:09 AM, Pablo Solar Rodríguez pablo.solar@delogica.com wrote:
Hi all!
Hope everything is ok! :) I would like to know if there is any smart way to copy/duplicate a Molecule directly to the Model Panel.
The plugin I am developing for an exahustive fitting generates N solutions on the same opened Molecule. In this situation, when the process has finished, the user can choose a solution and the Molecule rotates and translates to the associated position. That is, N different positions for each solutions. What I want is to let the user be able to "save" the solution it wants and show it in the Model Panel.
An example:
I've got a chainH.pdb and a ccp4 map. After my exhaustive fitting process, 10 solutions are generated, so chainH can be moved into 10 different positions. Next step is that if user choses the solution number 7, chainH will move and rotate to that 7 solution and the user can save this into the Model Panel with solution7_chainH.pdb name.
Is there a simple way to do this? I've checked the Copy/Combine source code (http://plato.cgl.ucsf.edu/trac/chimera/browser/trunk/libs/Combine http://plato.cgl.ucsf.edu/trac/chimera/browser/trunk/libs/Combine) but I want to know if there is a better way and not to "replicate" this code.
Thank you all in advance!
<e3596d50.png> Pablo Solar Rodríguez pablo.solar@delogica.com Delógica - www.delogica.com http://www.delogica.com/ España: C/Nuñez de Balboa 31, 2ª Planta - 2, 28001 Madrid, Tel.: (34) 91 431 31 09 Colombia: Edificio Torre Zimma - Carrera 15 88-70 Bogotá, PBX (571) 3000302
<2057ace7.png> Por favor, antes de imprimir este mensaje, asegúrate de que es necesario. Ayudemos a cuidar el medio ambiente. Este mensaje puede contener información confidencial o privilegiada. Si le ha llegado por error, rogamos no haga uso del mismo, avise al remitente y bórrelo. Consulte aviso legal. This message may contain confidential or privileged information. If it has been sent to you in error, please do not use it, notify the sender of the error and delete it. See legal notice.
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Hello Tom!
Thank you so much for the script. I think I can call directly to copy_molecule and then add it to the open models list because my plugin already moves the molecule correctly. So simple, so many thanks! I'll check it today inside my plugin!
Kind regards!
Pablo Solar Rodríguez pablo.solar@delogica.com Delógica - www.delogica.com [4]
España: C/Nuñez de Balboa 31, 2ª Planta - 2, 28001 Madrid, Tel.: (34) 91 431 31 09 Colombia: Edificio Torre Zimma - Carrera 15 88-70 Bogotá, PBX (571) 3000302 -------------------------
_ POR FAVOR, ANTES DE IMPRIMIR ESTE MENSAJE, ASEGÚRATE DE QUE ES NECESARIO. AYUDEMOS A CUIDAR EL MEDIO AMBIENTE. _ _Este mensaje puede contener información confidencial o privilegiada. Si le ha llegado por error, rogamos no haga uso del mismo, avise al remitente y bórrelo. Consulte aviso legal. _ _This message may contain confidential or privileged information. If it has been sent to you in error, please do not use it, notify the sender of the error and delete it. See legal notice._
El 07-04-2017 18:52, Tom Goddard escribió:
Hi Pablo,
Here is some example Python code for how to copy a molecule and change its atom coordinates. I've added this script to the Chimera Python scripts web page:
http://plato.cgl.ucsf.edu/trac/chimera/wiki/Scripts [3]
Tom
On Apr 7, 2017, at 1:09 AM, Pablo Solar Rodríguez pablo.solar@delogica.com wrote:
Hi all!
Hope everything is ok! :) I would like to know if there is any smart way to copy/duplicate a Molecule directly to the Model Panel.
The plugin I am developing for an exahustive fitting generates N solutions on the same opened Molecule. In this situation, when the process has finished, the user can choose a solution and the Molecule rotates and translates to the associated position. That is, N different positions for each solutions. What I want is to let the user be able to "save" the solution it wants and show it in the Model Panel.
An example:
_I've got a chainH.pdb and a ccp4 map. After my exhaustive fitting process, 10 solutions are generated, so chainH can be moved into 10 different positions. Next step is that if user choses the solution number 7, chainH will move and rotate to that 7 solution and the user can save this into the Model Panel with solution7_chainH.pdb name_.
Is there a simple way to do this? I've checked the Copy/Combine source code (http://plato.cgl.ucsf.edu/trac/chimera/browser/trunk/libs/Combine [1]) but I want to know if there is a better way and not to "replicate" this code.
Thank you all in advance!
<e3596d50.png> Pablo Solar Rodríguez pablo.solar@delogica.com Delógica - www.delogica.com [2]
España: C/Nuñez de Balboa 31, 2ª Planta - 2, 28001 Madrid, Tel.: (34) 91 431 31 09 Colombia: Edificio Torre Zimma - Carrera 15 88-70 Bogotá, PBX (571) 3000302
_<2057ACE7.PNG> POR FAVOR, ANTES DE IMPRIMIR ESTE MENSAJE, ASEGÚRATE DE QUE ES NECESARIO. AYUDEMOS A CUIDAR EL MEDIO AMBIENTE. _ _Este mensaje puede contener información confidencial o privilegiada. Si le ha llegado por error, rogamos no haga uso del mismo, avise al remitente y bórrelo. Consulte aviso legal. _ _This message may contain confidential or privileged information. If it has been sent to you in error, please do not use it, notify the sender of the error and delete it. See legal notice._ _______________________________________________ Chimera-dev mailing list Chimera-dev@cgl.ucsf.edu http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-dev
Links: ------ [1] http://plato.cgl.ucsf.edu/trac/chimera/browser/trunk/libs/Combine [2] http://www.delogica.com/ [3] http://plato.cgl.ucsf.edu/trac/chimera/wiki/Scripts [4] http://www.delogica.com
participants (2)
-
Pablo Solar Rodríguez -
Tom Goddard